3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid

C14H19N3O4 — CID 106238853

IUPAC3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid
SMILESNC(=O)CCCCNC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H19N3O4/c15-12(18)6-1-2-7-16-14(21)17-9-10-4-3-5-11(8-10)13(19)20/h3-5,8H,1-2,6-7,9H2,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyMKATVSSYUUCJAV-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.84
Rot. Bonds8

About 3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid

3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid (PubChem CID 106238853) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid
PubChem CID106238853
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid
SMILESNC(=O)CCCCNC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H19N3O4/c15-12(18)6-1-2-7-16-14(21)17-9-10-4-3-5-11(8-10)13(19)20/h3-5,8H,1-2,6-7,9H2,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyMKATVSSYUUCJAV-UHFFFAOYSA-N
XLogP0.84
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid
CID 61201704
5-(benzylcarbamoylamino)pentanamide
CID 106235188
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid
CID 63228003
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid
CID 61205581
3-[2-(pentylcarbamoylamino)ethyl]benzoic acid
CID 63794580
N-(5-amino-5-oxopentyl)-3-(chloromethyl)benzamide
CID 106234962
5-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 106238714
3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid
CID 106897201
3-[(nonanoylamino)methyl]benzoic acid
CID 60894775
3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61199140

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid (CID 106238853) is 3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid is NC(=O)CCCCNC(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid?
The InChIKey is MKATVSSYUUCJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c15-12(18)6-1-2-7-16-14(21)17-9-10-4-3-5-11(8-10)13(19)20/h3-5,8H,1-2,6-7,9H2,(H2,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid?
3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 106238853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).